2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H39FN4O4 — CID 123619835

About 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123619835) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123619835
• Molecular Formula: C30H39FN4O4
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.30
• IUPAC Name: 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(CNC(=O)c2cn3c(N4CCC(C)(C)CC4)c(C(OC(C)(C)C)C(=O)O)c(C)cc3n2)ccc1F
• InChI: InChI=1S/C30H39FN4O4/c1-18-14-20(8-9-21(18)31)16-32-26(36)22-17-35-23(33-22)15-19(2)24(25(28(37)38)39-29(3,4)5)27(35)34-12-10-30(6,7)11-13-34/h8-9,14-15,17,25H,10-13,16H2,1-7H3,(H,32,36)(H,37,38)
• InChIKey: QJWSOMMSNWFUOW-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123619835) is 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(CNC(=O)c2cn3c(N4CCC(C)(C)CC4)c(C(OC(C)(C)C)C(=O)O)c(C)cc3n2)ccc1F.

What is the InChIKey of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is QJWSOMMSNWFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-18-14-20(8-9-21(18)31)16-32-26(36)22-17-35-23(33-22)15-19(2)24(25(28(37)38)39-29(3,4)5)27(35)34-12-10-30(6,7)11-13-34/h8-9,14-15,17,25H,10-13,16H2,1-7H3,(H,32,36)(H,37,38).

What are the key properties of 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 538.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4,4-dimethylpiperidin-1-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123619835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).